ChemSpider 2D Image | imipraminoxide | C19H24N2O

imipraminoxide

  • Molecular FormulaC19H24N2O
  • Average mass296.407 Da
  • Monoisotopic mass296.188873 Da
  • ChemSpider ID59031

More details:

Featured data source
The Merck Index Online

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]dimethylamine oxide [ACD/IUPAC Name]
[3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]dimethylaminoxid [German] [ACD/IUPAC Name]
10,11-Dihydro-N,N-dimethyl-5H-dibenz(b,f)azepine-5-propanamine N-oxide
229-907-1 [EINECS]
5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N-dimethyl-, N-oxide
6829-98-7 [RN]
8MKS280XJW
Amine oxide, [3-(10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)propyl]dimethyl- [ACD/Index Name]
Imipiramine N-Oxide
Imipramine N-Oxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3925 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.37
ACD/KOC (pH 5.5): 139.35
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.54
ACD/KOC (pH 7.4): 161.46
Polar Surface Area: 20 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-015  (Modified Grain method)
    Subcooled liquid VP: 4.85E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  21.38
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10107 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.038E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -16.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5100
   Biowin2 (Non-Linear Model)     :   0.0925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1374  (months      )
   Biowin4 (Primary Survey Model) :   2.9936  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1634
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7647
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.47E-011 Pa (4.85E-013 mm Hg)
  Log Koa (Koawin est  ): 18.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E+004 
       Octanol/air (Koa) model:  5.09E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.6083 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.044E+004
      Log Koc:  4.956 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.616E+014  hours   (4.007E+013 days)
    Half-Life from Model Lake : 1.049E+016  hours   (4.371E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.41e-005       1.13         1000       
   Water     24.3            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.85e+003 hr

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